3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide

C21H23N3O3S — CID 24980527

IUPAC3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCOc1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-18(22-12-13-27-14-6-2-1-3-7-14)11-10-17-23-20(26)19-15-8-4-5-9-16(15)28-21(19)24-17/h1-3,6-7H,4-5,8-13H2,(H,22,25)(H,23,24,26)
InChIKeyNLXNMQPKHRUAOR-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.99
Rot. Bonds7

About 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide

3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide (PubChem CID 24980527) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide.

Molecular Properties

Compound Name3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide
PubChem CID24980527
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCOc1ccccc1
InChIInChI=1S/C21H23N3O3S/c25-18(22-12-13-27-14-6-2-1-3-7-14)11-10-17-23-20(26)19-15-8-4-5-9-16(15)28-21(19)24-17/h1-3,6-7H,4-5,8-13H2,(H,22,25)(H,23,24,26)
InChIKeyNLXNMQPKHRUAOR-UHFFFAOYSA-N
XLogP2.99
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide?
The IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide (CID 24980527) is 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide.
What is the SMILES notation for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide?
The canonical SMILES for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCOc1ccccc1.
What is the InChIKey of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide?
The InChIKey is NLXNMQPKHRUAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-18(22-12-13-27-14-6-2-1-3-7-14)11-10-17-23-20(26)19-15-8-4-5-9-16(15)28-21(19)24-17/h1-3,6-7H,4-5,8-13H2,(H,22,25)(H,23,24,26).
What are the key properties of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide?
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide has a molecular weight of 397.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 24980527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).